6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene

C30H50N6O6 — CID 86069046

IUPAC6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene
SMILESc1ncc2cc1NCCCOCCOCCOCCCNc1cncc(c1)NCCCOCCOCCOCCCN2
InChIInChI=1S/C30H50N6O6/c1-5-33-27-21-28(24-31-23-27)34-6-2-10-39-15-19-42-20-16-40-12-4-8-36-30-22-29(25-32-26-30)35-7-3-11-38-14-18-41-17-13-37-9-1/h21-26,33-36H,1-20H2
InChIKeyKNBAWFAHLFIZTB-UHFFFAOYSA-N
MW590.77 g/mol
LogP3.50
Rot. Bonds

About 6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene

6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene (PubChem CID 86069046) has the molecular formula C30H50N6O6 and a molecular weight of 590.77 g/mol. Its IUPAC name is 6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene.

Molecular Properties

Compound Name6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene
PubChem CID86069046
Molecular FormulaC30H50N6O6
Molecular Weight590.77 g/mol
Exact Mass590.38
IUPAC Name6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene
SMILESc1ncc2cc1NCCCOCCOCCOCCCNc1cncc(c1)NCCCOCCOCCOCCCN2
InChIInChI=1S/C30H50N6O6/c1-5-33-27-21-28(24-31-23-27)34-6-2-10-39-15-19-42-20-16-40-12-4-8-36-30-22-29(25-32-26-30)35-7-3-11-38-14-18-41-17-13-37-9-1/h21-26,33-36H,1-20H2
InChIKeyKNBAWFAHLFIZTB-UHFFFAOYSA-N
XLogP3.50
TPSA129.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene with MolForge

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Related Compounds

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CID 118724733
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11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene
CID 102314848
4-methylpyridine;oxane
CID 158908863
2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene
CID 101443367
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CID 104802931
5-methylsulfanyl-12,17-dioxa-2,4,6,8,21-pentazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one
CID 89458634
carbanide;oxolane;yttrium
CID 157283457
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Frequently Asked Questions

What is the IUPAC name of 6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene?
The IUPAC name of 6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene (CID 86069046) is 6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene.
What is the SMILES notation for 6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene?
The canonical SMILES for 6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene is c1ncc2cc1NCCCOCCOCCOCCCNc1cncc(c1)NCCCOCCOCCOCCCN2.
What is the InChIKey of 6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene?
The InChIKey is KNBAWFAHLFIZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N6O6/c1-5-33-27-21-28(24-31-23-27)34-6-2-10-39-15-19-42-20-16-40-12-4-8-36-30-22-29(25-32-26-30)35-7-3-11-38-14-18-41-17-13-37-9-1/h21-26,33-36H,1-20H2.
What are the key properties of 6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene?
6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene has a molecular weight of 590.77 g/mol, XLogP of 3.50, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,12,26,29,32-hexaoxa-2,16,19,22,36,39-hexazatricyclo[35.3.1.117,21]dotetraconta-1(41),17(42),18,20,37,39-hexaene is sourced from PubChem (CID 86069046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).